[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium

C14H27AcN2O4- — CID 59910969

IUPAC[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium
SMILESCCOC(C)OC[C@@H]1C[C@H](C(C)=O)N(C)[C@H]1C([NH-])CO.[Ac]
InChIInChI=1S/C14H27N2O4.Ac/c1-5-19-10(3)20-8-11-6-13(9(2)18)16(4)14(11)12(15)7-17;/h10-15,17H,5-8H2,1-4H3;/q-1;/t10?,11-,12?,13+,14+;/m0./s1
InChIKeyKKJAUTWKTIQTRK-RTKXAFSKSA-N
MW514.38 g/mol
LogP1.08
Rot. Bonds8

About [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium

[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium (PubChem CID 59910969) has the molecular formula C14H27AcN2O4- and a molecular weight of 514.38 g/mol. Its IUPAC name is [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium.

Molecular Properties

Compound Name[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium
PubChem CID59910969
Molecular FormulaC14H27AcN2O4-
Molecular Weight514.38 g/mol
Exact Mass514.23
IUPAC Name[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium
SMILESCCOC(C)OC[C@@H]1C[C@H](C(C)=O)N(C)[C@H]1C([NH-])CO.[Ac]
InChIInChI=1S/C14H27N2O4.Ac/c1-5-19-10(3)20-8-11-6-13(9(2)18)16(4)14(11)12(15)7-17;/h10-15,17H,5-8H2,1-4H3;/q-1;/t10?,11-,12?,13+,14+;/m0./s1
InChIKeyKKJAUTWKTIQTRK-RTKXAFSKSA-N
XLogP1.08
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium?
The IUPAC name of [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium (CID 59910969) is [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium.
What is the SMILES notation for [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium?
The canonical SMILES for [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium is CCOC(C)OC[C@@H]1C[C@H](C(C)=O)N(C)[C@H]1C([NH-])CO.[Ac].
What is the InChIKey of [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium?
The InChIKey is KKJAUTWKTIQTRK-RTKXAFSKSA-N. The full InChI is InChI=1S/C14H27N2O4.Ac/c1-5-19-10(3)20-8-11-6-13(9(2)18)16(4)14(11)12(15)7-17;/h10-15,17H,5-8H2,1-4H3;/q-1;/t10?,11-,12?,13+,14+;/m0./s1.
What are the key properties of [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium?
[1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium has a molecular weight of 514.38 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3R,5R)-5-acetyl-3-(1-ethoxyethoxymethyl)-1-methylpyrrolidin-2-yl]-2-hydroxyethyl]azanide;actinium is sourced from PubChem (CID 59910969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).